5-(4-chlorophenyl)-2-[(4-methoxyphenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 84040
• Molecular Formular: C17H16BrClN2OS
• Molecular Mass: 411.74374
• Monoisotopic Mass: 409.98552382
• SMILES: [n+]1(c(sc(c1)c1ccc(cc1)Cl)Nc1ccc(cc1)OC)C.[Br-]
• Canonical SMILES: COc1ccc(cc1)Nc1sc(c[n+]1C)c1ccc(cc1)Cl.[Br-]
• InChI: InChI=1S/C17H15ClN2OS.BrH/c1-20-11-16(12-3-5-13(18)6-4-12)22-17(20)19-14-7-9-15(21-2)10-8-14;/h3-11H,1-2H3;1H
• InChIKey: AQISNJHOQRLBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-[(4-methoxyphenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-[(4-methoxyphenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• Synonyms: 5-(4-chlorophenyl)-2-(4-methoxyanilino)-3-methyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00204867
• PubChem SID: 162071156
• PubChem CID: 2781350

CALCULATED PROPERTIES

• Acid pKa: 9.964183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8142728
• LogD (pH = 7.4): 0.81313324
• Log P: 0.81428736
• Molar Refractivity: 101.2498 cm^3
• Polarizability: 36.177288 Å^3
• Polar Surface Area: 25.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true